DIPHENYL PHTHALATE

From www.fda.gov

2D Structure
CID	6778
IUPAC Name	diphenyl benzene-1,2-dicarboxylate
InChI	InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
InChI Key	DWNAQMUDCDVSLT-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3
Molecular Formula	C20H14O4
Wikipedia	diphenyl phthalate

From Pubchem

Property Name	Property Value
Molecular Weight	318.328
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	381.0
CACTVS Substructure Key Fingerprint	A A A D c c B 4 O A A A A A A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A A B U A A A G g A A A A A A D A S A m A A w D o A A B A C I A i D S C A A C C A A k I A A I i A E G C M g M J j K E N R q C O y C k w B E I q Y f L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	318.089
Exact Mass	318.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9638
Human Intestinal Absorption	HIA+	0.9827
Caco-2 Permeability	Caco2+	0.6434
P-glycoprotein Substrate	Non-substrate	0.7277
P-glycoprotein Inhibitor	Non-inhibitor	0.7180
P-glycoprotein Inhibitor	Non-inhibitor	0.9297
Renal Organic Cation Transporter	Non-inhibitor	0.8609
Distribution
Subcellular localization	Mitochondria	0.9292
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7878
CYP450 2D6 Substrate	Non-substrate	0.9150
CYP450 3A4 Substrate	Non-substrate	0.6835
CYP450 1A2 Inhibitor	Inhibitor	0.7872
CYP450 2C9 Inhibitor	Inhibitor	0.6146
CYP450 2D6 Inhibitor	Non-inhibitor	0.9370
CYP450 2C19 Inhibitor	Inhibitor	0.6263
CYP450 3A4 Inhibitor	Non-inhibitor	0.9202
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9436
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9417
AMES Toxicity	Non AMES toxic	0.9623
Carcinogens	Non-carcinogens	0.8647
Fish Toxicity	High FHMT	0.9849
Tetrahymena Pyriformis Toxicity	High TPT	0.8820
Honey Bee Toxicity	High HBT	0.7522
Biodegradation	Ready biodegradable	0.8502
Acute Oral Toxicity	IV	0.6476
Carcinogenicity (Three-class)	Non-required	0.5538

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6917	LogS
Caco-2 Permeability	0.6979	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5926	LD50, mol/kg
Fish Toxicity	-0.9720	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6610	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Depsides and depsidones
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Depsides and depsidones
Alternative Parents	Carboxylic acid esters Phenoxy compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives Benzoic acid esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).